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NCID-ZINC05501581

MMsINC code: MMs02468826

Type: Neutral
Formula: C7H14O4S3
SMILES:   S(O)(=O)CCCCSSCCC(O)=O
InChI:   InChI=1/C7H14O4S3/c8-7(9)3-5-13-12-4-1-2-6-14(10)11/h1-6H2,(H,8,9)(H,10,11)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.446296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.383 g/mol  logS: -2.13755  SlogP: 1.2787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518537  Sterimol/B1: 3.18853  Sterimol/B2: 3.48544  Sterimol/B3: 3.566
  Sterimol/B4: 4.15131  Sterimol/L: 16.5741 
 
 Surface and Volume Properties
  Accessible surface: 468.662  Positive charged surface: 284.185  Negative charged surface: 184.477  Volume: 213.875
  Hydrophobic surface: 190.842  Hydrophilic surface: 277.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02468827
NCID-ZINC05501581